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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -342.8238678 | -343.1850302 | 0.3611623 | 0.0000000 | 343.1850302 | ||||||
cm-1 | 5005.1 | 5071.7 | -66.6 | ||||||||
eV | -9328.712 | 0.621 | -9328.091 | -9338.540 | 0.629 | -9337.911 | 9.828 | -0.008 | 9.819 | 0.000 | 9338.540 |